IngredientID 36526

Viscumneoside iii+b11772

C27H32O15

Relationship Network

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 36526
Core Entity Id: 43792
Source Entity Count: 1
Preferred Name: Viscumneoside iii+b11772
Name En
Pubchem Id: 195287
Smiles Canonical: c12c(O[C@]([H])(c3c([H])c(OC([H])([H])[H])c(O[H])c([H])c3[H])C([H])([H])C1=O)c([H])c(O[C@@]4([H])[C@]([H])(O[C@@]5([H])[C@]([H])(O[H])[C@@](O[H])(C([H])([H])O[H])C([H])([H])O5)[C@@]([H])(O[H])[C@]([H] )(O[H])[C@@]([H])(C([H])([H])O[H])O4)c([H])c2O[H]
Molecular Formula: C27H32O15
Molecular Weight: 596.5380
Inchikey: BYALYZGUSBVZQP-UHFFFAOYSA-N
Inchi: InChI=1S/C27H32O15/c1-37-17-4-11(2-3-13(17)30)16-7-15(32)20-14(31)5-12(6-18(20)40-16)39-25-23(22(34)21(33)19(8-28)41-25)42-26-24(35)27(36,9-29)10-38-26/h2-6,16,19,21-26,28-31,33-36H,7-10H2,1H3
Isomeric Smiles: COC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)O)O)O)O
Cas Id
Ob Score: 10.8810
Mol Logp: -1.5435
Num H Donors: 8
Num H Acceptors: 15
Num Rotatable Bonds: 8
Drug Likeness: 0.1720
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Viscumneoside III+B11772

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Viscumneoside III+B11772

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Viscumneoside Iii+B11772

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Viscumneoside iii+b11772

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Viscumneoside iii+b11772

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

槲寄生

Role

TCM_name

Source

TCMBank

Preferred

Name

HU JI SHENG

Role

TCM_name2

Source

TCMBank

Preferred

Name

CoIored MistIetoe

Role

TCM_name_en

Source

TCMBank

Preferred

Name

118985-27-6

Role

alias

Source

HERB_v2

Preferred

Name

118985-27-6

Role

alias

Source

itcmdb_public

Preferred

Name

5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl 2-O-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]hexopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl 2-O-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]hexopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

7-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

7-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

DA-68604

Role

alias

Source

itcmdb_public

Preferred

Name

DA-68604

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID10922825

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID10922825

Role

alias

Source

HERB_v2

Preferred

Name

Homoeriodictyol-7-O-apiosyl-(1-2)-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Homoeriodictyol-7-O-apiosyl-(1-2)-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

LMPK12140434

Role

alias

Source

itcmdb_public

Preferred

Name

LMPK12140434

Role

alias

Source

HERB_v2

Preferred

Name

Viscumneoside III

Role

alias

Source

HERB_v2

Preferred

Name

Viscumneoside III

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

槲寄生HU JI SHENGCoIored MistIetoe118985-27-65-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl 2-O-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]hexopyranoside7-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-oneDA-68604DTXSID10922825Homoeriodictyol-7-O-apiosyl-(1-2)-glucopyranosideLMPK12140434Viscumneoside III

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN048024

Npass

NPC172352

Tcmid

3221232213

Tcmsp

MOL000341

Sym Map

SMIT02962SMIT19544

Pub Chem

195287

Tcmbank

TCMBANKIN004203

Etcm Ingredient

Viscumneoside III+B11772

Itcmdb Generated

ITX-INGREDIENT-78E19AC87A18ITX-INGREDIENT-E534790F06E4

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C27H32O15/c1-37-17-4-11(2-3-13(17)30)16-7-15(32)20-14(31)5-12(6-18(20)40-16)39-25-23(22(34)21(33)19(8-28)41-25)42-26-24(35)27(36,9-29)10-38-26/h2-6,16,19,21-26,28-31,33-36H,7-10H2,1H3

Mol Wt

596.5380000000005

Smiles

c12c(O[C@]([H])(c3c([H])c(OC([H])([H])[H])c(O[H])c([H])c3[H])C([H])([H])C1=O)c([H])c(O[C@@]4([H])[C@]([H])(O[C@@]5([H])[C@]([H])(O[H])[C@@](O[H])(C([H])([H])O[H])C([H])([H])O5)[C@@]([H])(O[H])[C@]([H] )(O[H])[C@@]([H])(C([H])([H])O[H])O4)c([H])c2O[H]

Mol Log P

-1.5435

Version

v1,v2

In Ch Ikey

BYALYZGUSBVZQP-UHFFFAOYSA-N

Ob Score

10.88110.88128036

Suppress

Tcm Name

槲寄生

Tcm Name2

HU JI SHENG

Mol2 Path

/TCM_database/2003_3d_all/8901.mol2

Reference

111

Num Hdonors

Tcm Name En

CoIored MistIetoe

Drug Likeness

0.172

Num Hacceptors

Isomeric Smiles

COC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)O)O)O)O

Molecule Weight

596.59

Canonical Smiles

COC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)O)O)O)O

Herb Alias Names

Viscumneoside III118985-27-67-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-oneHomoeriodictyol-7-O-apiosyl-(1-2)-glucopyranosideDTXSID10922825LMPK12140434DA-686045-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl 2-O-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]hexopyranoside

Molecular Weight

596.170

Molecular Formula

C27H32O15

Molecular Formula

C27H32O15

Molecular Formula

C27H32O15

Num Rotatable Bonds

Link Ingredient Id

2962.0

Fda Maximum Daily Dose (Fdamdd)

0.024

Quantitative Estimate Of Drug Likeness（Qed）

0.172